HMDB0262844 RDKit 3D PA(12:0/20:3(6,8,11)-OH(5)) 108107 0 0 0 0 0 0 0 0999 V2000 15.9785 1.1478 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5184 0.9176 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6586 1.2173 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1866 0.9667 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7626 1.8327 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3373 1.7203 -1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2764 2.1641 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1050 1.6239 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7962 0.2069 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5735 -0.6078 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2735 -2.0496 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9307 -2.3596 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9144 -2.7543 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -3.0578 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 -3.4489 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 -3.7610 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -3.4673 0.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -3.1378 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 -1.6503 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 -0.9697 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -1.3089 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -2.1139 -1.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -0.6900 0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 -0.9649 -0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4209 0.3593 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8018 0.1049 -0.6987 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7237 1.0435 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2691 2.1935 -1.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1728 0.6926 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9792 1.8408 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0097 3.0491 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5551 2.8566 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0206 2.3594 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5333 2.2016 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9312 1.7182 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3112 0.4024 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2531 -0.1453 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0261 0.3918 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7477 1.7861 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.3183 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 -2.4407 1.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 -2.8322 3.2897 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.9065 -2.2625 4.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 -4.5219 3.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2477 -2.2911 3.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5971 0.5283 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1574 2.2312 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0643 0.8799 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3451 -0.1224 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2928 1.6040 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9667 0.6137 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7322 2.3022 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1796 -0.1122 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5978 0.9545 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3669 1.5541 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0389 2.9009 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2227 0.6983 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2756 2.4203 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2431 2.0378 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3012 3.3143 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8413 2.0034 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1287 2.1758 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7509 -0.1970 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5528 -0.3232 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2632 -2.2266 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0008 -2.7074 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7161 -2.2743 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0789 -2.8513 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -2.9439 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 -3.5311 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 -4.8790 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 -4.0798 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 -3.4797 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -3.5143 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -1.3698 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.1702 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 0.1379 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 -1.0868 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 -1.7215 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2249 1.1632 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 0.6667 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5976 0.2457 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1858 -0.0876 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0156 1.4840 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6410 2.1753 -2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7259 3.7694 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0499 3.6159 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5861 3.8537 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9927 2.1618 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0061 1.4644 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6242 3.1398 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8350 1.4816 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4569 3.1676 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5867 2.5598 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1818 1.7464 3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6776 -0.3456 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3493 0.1254 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6579 -1.2540 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2111 -0.4107 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7867 -0.2540 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1407 0.2008 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9513 2.5725 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3583 2.0706 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6894 1.8547 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -0.4631 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5397 -1.4607 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 -4.9861 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8679 -2.6667 2.7510 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 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 24 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 13 68 1 0 14 69 1 0 15 70 1 0 16 71 1 0 17 72 1 0 18 73 1 0 18 74 1 0 19 75 1 0 19 76 1 0 20 77 1 0 20 78 1 0 24 79 1 6 25 80 1 0 25 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 44107 1 0 45108 1 0 M END