HMDB0071807 RDKit 3D TG(10:0/i-22:0/i-13:0) 146145 0 0 0 0 0 0 0 0999 V2000 -0.3782 -1.7553 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -0.3248 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 0.5595 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 1.9542 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 2.8804 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 4.2640 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 4.9419 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 6.3290 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 7.0881 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 6.5340 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 7.3008 -1.8016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 5.2511 -1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8673 4.6865 -2.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 3.1135 -2.7615 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0781 3.2340 -3.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 2.1958 -3.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 2.5050 -3.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 3.7104 -4.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 1.6391 -3.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 0.2986 -3.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 -0.6412 -3.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -0.4239 -2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 0.7814 -3.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 0.9360 -4.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4239 2.1902 -5.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 2.4639 -6.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 2.6597 -7.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 2.9319 -8.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 3.1230 -9.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 1.7531 -9.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 2.8077 -1.4075 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 2.1589 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6173 1.8594 -2.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 1.8227 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.8662 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 1.6237 2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 1.6271 3.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 1.5470 5.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 1.4786 5.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 1.5242 7.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 0.6217 8.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 -0.8422 8.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 -1.5329 6.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -3.0337 7.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -3.5069 7.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 -3.2261 5.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 -3.9791 4.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -3.7799 3.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -4.5243 2.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 -6.0174 2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -6.7164 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 -8.1872 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 -8.9407 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 -8.5572 3.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -1.8946 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 -2.0863 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 -2.4855 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 -0.0167 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -0.3874 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 0.1572 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 0.5852 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 1.9569 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 2.2863 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 2.4774 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 2.8028 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 4.8893 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 4.2235 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 4.3525 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 5.0591 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 6.8884 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 6.3057 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 7.3096 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 8.1088 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 4.6063 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 5.0642 -3.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 2.6971 -3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 4.1584 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 3.5278 -4.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 1.4395 -5.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 2.1524 -3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -0.1815 -3.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 0.4788 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 -1.6515 -3.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -0.9297 -4.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 -1.3131 -3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -0.4585 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 1.7120 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 0.5499 -2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 0.9054 -5.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 0.0640 -5.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4312 2.0519 -4.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 3.0504 -4.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 3.3667 -6.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2551 1.6151 -6.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 1.7804 -7.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 3.5276 -6.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 3.8308 -8.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 3.8751 -10.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 2.1669 -9.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 3.4792 -8.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 1.8352 -10.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7315 0.8507 -9.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 1.7084 -9.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7296 0.7767 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 2.4482 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 1.1603 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 2.8871 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 2.5033 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5560 0.7152 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 2.5955 3.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 0.7460 3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 0.7009 5.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 2.4709 5.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 2.4086 5.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 0.6584 5.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 2.6342 7.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 1.4821 7.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 0.8200 8.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5802 0.9541 9.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 -1.1596 8.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -1.3148 9.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -1.1591 6.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 -1.3802 6.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 -3.5582 6.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3162 -3.2634 8.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -2.9574 7.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 -4.5938 7.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -2.1549 5.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 -3.6531 6.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 -5.0868 4.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 -3.7529 4.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -4.0071 3.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -2.6923 3.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 -4.3961 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -4.1417 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 -6.4108 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 -6.2559 3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 -6.5414 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -6.3120 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 -8.5194 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 -9.9809 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9457 -8.4426 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 -8.9631 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 -8.2584 3.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 -9.6756 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 -8.1548 3.2074 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 28 30 1 0 14 31 1 0 31 32 1 0 32 33 2 0 32 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 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 9 73 1 0 13 74 1 0 13 75 1 0 14 76 1 6 15 77 1 0 15 78 1 0 19 79 1 0 19 80 1 0 20 81 1 0 20 82 1 0 21 83 1 0 21 84 1 0 22 85 1 0 22 86 1 0 23 87 1 0 23 88 1 0 24 89 1 0 24 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 26 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 30103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 M END