HMDB0262834 RDKit 3D PA(12:0/18:3(10,12,15)-OH(9)) 102101 0 0 0 0 0 0 0 0999 V2000 -15.4557 0.5379 2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3029 1.5672 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8915 2.0611 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9141 1.6514 1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5461 2.1747 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5707 1.0950 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8191 1.0295 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9006 -0.0797 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0975 -0.2575 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1973 -1.4363 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1491 -2.1280 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8494 -1.0431 -1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 -0.0299 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7617 0.2902 -1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9298 -1.0021 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 -1.5574 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -0.6077 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 -0.3496 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 -1.5920 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 -2.7080 1.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -1.6237 0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -2.8431 0.9659 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0396 -2.6813 2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 -1.7729 1.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 -0.4334 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 0.1768 1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 0.2615 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 1.6829 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 2.4519 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 1.8076 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3746 2.5442 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9804 1.7241 -1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2562 2.2322 -2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4248 2.4279 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0917 1.3382 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2793 0.6325 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1576 -0.4441 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 -3.2387 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 -2.2356 -0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 -2.4812 -1.8118 P 0 0 0 0 0 5 0 0 0 0 0 0 6.0755 -3.0788 -1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 -0.9902 -2.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -3.5024 -2.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.4699 1.0656 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7092 -0.2515 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4527 0.0297 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9152 2.4803 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6354 1.1889 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7398 2.8059 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1076 0.9186 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5304 2.9162 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1880 2.7253 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4511 0.2733 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9158 1.8156 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8375 -0.8631 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1059 0.4716 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6047 -2.1849 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0010 -3.1117 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2686 -1.9843 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9611 -0.5935 -2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7381 0.9407 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1999 -0.2074 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7696 0.6763 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 1.0165 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 -0.6952 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -1.7374 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -1.7538 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -2.5527 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 -1.0170 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 0.3489 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 0.0952 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 0.3865 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 -3.6744 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 -3.6991 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -2.3461 3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 -0.3080 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 0.2456 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 1.7534 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 2.1766 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 3.4885 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9232 2.4347 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4984 1.7734 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4236 0.7842 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1901 3.5731 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0676 2.5617 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9627 0.6698 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2141 1.8758 -2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5659 1.4851 -3.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1169 3.1769 -3.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1535 3.2571 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2153 2.9860 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5700 0.5821 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0051 1.7326 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4748 0.0473 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8863 1.2916 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8486 -0.5893 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0898 -1.4030 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1987 -0.0757 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -3.4014 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 -4.2014 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 -0.8249 -3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -3.1552 -3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 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 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 22 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 40 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 9 56 1 0 10 57 1 0 11 58 1 0 12 59 1 0 12 60 1 0 13 61 1 0 13 62 1 0 14 63 1 0 14 64 1 0 15 65 1 0 15 66 1 0 16 67 1 0 16 68 1 0 17 69 1 0 17 70 1 0 18 71 1 0 18 72 1 0 22 73 1 1 23 74 1 0 23 75 1 0 27 76 1 0 27 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 42101 1 0 43102 1 0 M END