HMDB0069829 RDKit 3D TG(i-24:0/i-14:0/i-16:0) 173172 0 0 0 0 0 0 0 0999 V2000 8.9036 4.8316 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2426 5.3522 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 6.5538 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 4.4082 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9055 3.1545 1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3660 2.1475 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1613 1.7405 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4849 0.7190 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2455 0.3518 -2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7892 1.5430 -3.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 1.3505 -3.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 0.9951 -2.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 0.9256 -3.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 0.5798 -2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -0.8017 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 -1.8268 -3.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9064 -3.1550 -2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 -4.3816 -3.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -4.7239 -3.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -4.0746 -4.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 -2.7923 -4.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -2.3616 -3.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -2.4283 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 -1.8744 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 -1.2145 -1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 -2.0045 0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 -1.6033 1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 -1.9569 2.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2774 -1.2837 3.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2639 -1.8079 4.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0956 -1.4138 5.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 -0.5767 6.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 -1.9696 6.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -1.2498 6.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 -1.6838 6.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 -0.8789 6.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -1.1773 6.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -2.6329 6.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 -2.9348 7.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 -2.1374 6.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 -2.4896 5.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -3.9231 4.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 -4.2442 3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.1282 2.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 -5.0633 3.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 -6.4882 3.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -4.9243 2.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 -1.3889 1.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0872 -1.7734 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4613 -2.9550 0.5855 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7997 -0.7320 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8971 -1.2414 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5415 -0.0721 -1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5107 0.6014 -2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1176 1.7784 -3.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0017 2.4524 -4.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8954 2.8977 -3.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 3.5617 -4.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7086 3.9291 -3.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 4.5345 -3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 5.8095 -4.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 6.9276 -3.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 6.2684 -4.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9478 4.4906 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0479 5.7274 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 4.0673 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0260 5.8009 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0530 7.3793 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8006 6.2254 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 6.7727 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9548 4.9863 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 4.2298 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1483 2.6490 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7495 3.3798 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2329 2.4568 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6357 1.2005 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4440 1.2816 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 2.6267 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 1.1762 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 -0.1598 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4987 -0.0889 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5674 -0.4858 -2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6013 1.7998 -3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 2.4130 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 2.3165 -4.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6034 0.6026 -4.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 0.0158 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2731 1.7616 -2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 0.2489 -4.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 1.9493 -3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 1.3605 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 0.6603 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -1.0432 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -0.9224 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 -1.7324 -3.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -1.4612 -3.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 -3.1845 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -3.2367 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 -5.2389 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -4.5022 -4.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 -5.1279 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -5.8212 -4.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 -4.8665 -4.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -4.0859 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 -2.8063 -5.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 -1.9384 -4.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4595 -1.2485 -3.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -2.7735 -3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 -1.9140 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 -3.4964 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 -0.4637 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -1.9026 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1456 -3.0542 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1796 -0.2042 3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2891 -1.5725 3.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 -1.6811 7.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9181 -3.0538 6.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 -1.4668 5.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -0.1568 6.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 -2.7538 6.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 -1.6768 7.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 0.2150 6.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 -0.9476 5.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -0.5712 6.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.8417 8.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -3.2272 7.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 -2.9779 5.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 -2.6543 8.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9299 -4.0121 7.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 -1.0673 6.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 -2.3156 7.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 -1.8540 4.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 -2.1897 4.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 -4.6651 5.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 -3.9779 5.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 -5.2779 3.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 -3.5730 2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 -4.3158 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -3.0917 2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 -4.9222 4.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 -6.8704 4.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 -7.1063 2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8324 -6.5178 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -3.8554 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -5.1740 3.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -5.5619 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1790 0.0026 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9980 -0.1661 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5670 -2.0313 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7093 -1.6326 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9621 0.6337 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3350 -0.5075 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9914 -0.0524 -3.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7672 1.0776 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5381 2.5462 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9026 1.4866 -4.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4742 3.3133 -4.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6622 1.7235 -5.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2116 3.6153 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3882 2.0503 -2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4179 2.8288 -5.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 4.4782 -4.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1822 4.5579 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4273 2.9580 -2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 4.6936 -3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 3.7980 -4.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 5.7016 -5.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3614 7.8118 -4.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 7.2572 -2.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1298 6.6662 -3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 6.5295 -3.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 5.4404 -5.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 7.1755 -5.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 23 24 1 0 24 25 2 0 24 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 2 0 31 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 45 47 1 0 28 48 1 0 48 49 1 0 49 50 2 0 49 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 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 3 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 22107 1 0 22108 1 0 23109 1 0 23110 1 0 27111 1 0 27112 1 0 28113 1 1 29114 1 0 29115 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 46141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 47146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 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 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END