HMDB0069333 RDKit 3D TG(i-24:0/8:0/10:0) 137136 0 0 0 0 0 0 0 0999 V2000 -14.1791 1.4509 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1196 2.4278 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0152 2.5653 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0070 3.5359 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8401 3.7854 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1227 2.4909 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9371 2.6117 1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8884 3.5558 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7002 3.6220 2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2327 2.1848 2.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 1.6654 3.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2357 1.3907 1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 0.0540 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 -0.5130 -0.3247 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8510 0.0916 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -0.0431 -0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 -1.1975 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 -2.2876 -0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 -1.1253 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4163 -1.5129 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -0.6110 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 0.8057 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 1.3476 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 1.2030 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 -0.0859 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 -0.9020 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 -0.2245 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5740 0.1111 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 0.7915 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 -0.0416 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5944 -1.3508 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 -1.4345 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0064 -0.7481 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0551 0.7063 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2908 1.3332 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5625 1.0807 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1616 -0.2509 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4184 -0.4220 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5797 0.4425 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6855 -0.0788 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4562 1.9026 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2026 -0.4440 -0.8513 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9770 -1.5683 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4381 -2.6503 -0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3253 -1.4776 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9475 -2.8085 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1392 -3.6424 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0138 -2.9728 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2012 -3.8347 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8613 -5.1560 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2286 -4.9460 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8127 0.4172 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4404 1.6529 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0833 1.6025 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6216 3.3792 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7346 2.0125 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5848 1.5356 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4563 2.9308 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6590 3.1369 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5606 4.4805 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1728 4.5502 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2710 4.1781 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8386 1.7694 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7622 2.0696 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2538 2.9238 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4917 1.6097 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4816 3.1157 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 4.5669 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9955 3.9587 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 4.1835 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4327 -0.5706 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 0.0015 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6887 -1.5965 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9910 1.2016 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 -0.4293 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 -1.9124 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -0.1666 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 -2.5194 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 -1.7181 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -1.1113 -2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 -0.6699 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 1.3087 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1947 1.2635 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 2.4791 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 1.0836 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 1.8458 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 1.7481 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 0.1400 -2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 -0.6925 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 -1.3239 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 -1.7799 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 -1.0481 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 0.6010 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.8073 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9963 -0.7837 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4122 1.1220 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0429 1.6925 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5071 0.4707 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9837 -0.3001 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9250 -1.7724 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7936 -2.1251 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9549 -2.5452 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5473 -1.0745 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4521 -1.2270 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7174 -1.0383 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2186 1.2145 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8437 1.0923 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0721 2.4585 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3728 1.0427 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2656 1.8886 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5126 1.3440 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5475 -1.1479 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4796 -0.3348 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1894 -0.3498 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7408 -1.4982 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9257 0.3139 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9186 -1.0951 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5371 0.5997 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1527 -0.1844 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4435 2.2247 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7071 2.1878 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4423 2.5466 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9733 -0.7492 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2161 -1.0273 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2677 -3.3945 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8760 -2.6701 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6630 -4.5857 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1846 -3.9864 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4751 -2.0527 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9534 -2.6415 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1921 -4.0803 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7372 -3.2730 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1936 -5.7585 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0113 -5.7003 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7212 -4.0383 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0389 -4.7976 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8962 -5.8079 0.7478 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 2 0 10 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 2 0 17 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 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 39 41 1 0 14 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 13 71 1 0 13 72 1 0 14 73 1 1 15 74 1 0 15 75 1 0 19 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 38114 1 0 38115 1 0 39116 1 0 40117 1 0 40118 1 0 40119 1 0 41120 1 0 41121 1 0 41122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END