HMDB0071204 RDKit 3D TG(10:0/a-13:0/17:0)[rac] 131130 0 0 0 0 0 0 0 0999 V2000 -7.6717 -1.7197 2.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9809 -1.9101 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7300 -1.5073 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4058 -0.0835 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 0.4485 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 -0.3400 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 0.1215 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 0.2298 -1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -0.9381 -2.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 -1.6059 -2.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -2.7777 -3.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8985 -3.8273 -3.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -4.4857 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 -5.5266 -1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 -6.2018 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 -7.2470 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 -6.7630 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -7.6373 0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 -5.4496 0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -4.9523 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -3.3766 0.5046 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5417 -3.0821 1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -1.8030 1.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -0.8464 2.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 -1.2066 2.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 0.5107 2.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 1.2124 3.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 2.5560 4.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 3.2030 5.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 4.5295 5.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 5.5839 4.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 6.1829 3.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 5.3842 2.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 6.4035 2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -3.0519 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 -2.4895 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 -2.2439 -1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -2.2437 -3.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -1.8228 -4.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 -0.5302 -4.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7177 -0.0467 -3.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 1.3101 -3.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1798 1.9694 -2.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 2.3146 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 3.2010 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 3.6449 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 2.5053 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 4.4405 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 4.9490 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2739 -2.4190 3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9512 -0.6532 2.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6064 -1.8952 2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1823 -2.9877 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8249 -1.2809 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9086 -1.6004 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9592 -2.2322 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2642 0.5301 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3965 0.1423 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 1.4952 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3900 0.4038 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8622 -0.1071 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 -1.4229 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 -0.5838 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 1.1045 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 1.0332 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 0.6866 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 -1.6656 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 -0.5612 -3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 -1.8685 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 -0.8661 -3.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -2.3628 -4.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 -3.2377 -3.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 -3.4818 -3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -4.6493 -3.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 -3.8099 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 -5.0548 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 -5.0276 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 -6.2459 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -6.7136 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 -5.4434 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -7.7563 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -8.0301 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 -5.1639 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 -5.3056 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 -3.0081 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -3.6020 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 -3.7054 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 1.1427 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 0.3846 3.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 1.2737 3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 0.6365 4.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 2.3766 4.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 3.1520 3.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 3.1567 4.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 2.5031 6.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 4.2746 6.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 4.8677 6.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 5.2401 4.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 6.4475 5.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 6.8113 4.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 6.9981 3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 4.6827 3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 4.9391 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 7.1744 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 6.8910 2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 5.9022 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 -1.4437 -2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -3.1304 -3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -2.6584 -4.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -1.8600 -5.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 -0.4599 -5.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 0.2660 -4.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -0.7063 -3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 0.2330 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 1.9235 -4.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 0.9879 -4.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 1.2802 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 2.8856 -3.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 1.3768 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 2.8541 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 4.0657 -2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 2.6312 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 4.2892 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 1.5896 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8066 2.7830 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 2.1776 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 3.6959 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 5.2880 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 4.1540 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 5.8419 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 5.1329 -0.4390 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 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 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 1 0 32 33 1 0 33 34 1 0 21 35 1 0 35 36 1 0 36 37 2 0 36 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 46 48 1 0 48 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 20 83 1 0 20 84 1 0 21 85 1 1 22 86 1 0 22 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 34106 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 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 47124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END