HMDB0263567 RDKit 3D PA(17:0/PGD1) 125125 0 0 0 0 0 0 0 0999 V2000 12.8836 -1.2056 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9226 -0.2292 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4161 0.8587 2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3390 1.7124 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8701 2.3748 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8572 3.2432 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6078 2.4461 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9929 1.3661 -1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 0.4739 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1777 -0.4038 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3661 0.1427 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3269 1.1438 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3598 0.5032 -1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 1.3868 -2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 2.0046 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 1.0977 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 0.1557 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -1.0379 -1.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 0.4900 -1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -0.3645 -1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 -1.5465 -1.1318 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8168 -2.4604 -1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 -3.6119 -1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -4.6170 -2.0251 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.3487 -4.9166 -1.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -6.1062 -2.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -3.7872 -3.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -1.1730 0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -1.4884 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 -2.1523 1.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 -1.0493 2.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 -0.5728 2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.6980 1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 -1.2703 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 -0.2425 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5144 0.1427 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5746 0.6904 0.3644 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7451 1.0629 -0.6121 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2119 1.7195 -1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2834 -0.2752 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9974 -1.1513 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2316 -2.3174 0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3510 -0.3007 1.2079 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4101 0.5130 1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6630 0.2293 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7817 1.0042 2.3698 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7960 2.3018 1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1093 0.3159 2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2546 1.0615 2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5841 0.4226 2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8460 0.3695 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2059 -0.2754 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1049 -2.2353 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8833 -0.9310 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9441 -1.3017 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6981 -0.7838 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4816 0.2080 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0605 0.3833 3.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2746 1.5068 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4690 1.0561 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0912 2.4917 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6897 3.0567 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3245 1.6669 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2810 3.6382 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5580 4.0929 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0314 2.1666 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9952 3.1860 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7376 0.6701 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5912 1.8274 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4805 -0.1879 -3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2737 1.0815 -2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5918 -1.1741 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9436 -1.0969 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6979 -0.7622 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9170 0.3928 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 1.3989 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7397 2.0934 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 -0.4263 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9576 0.1548 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 0.8428 -2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 2.2376 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 2.6564 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 2.7027 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 1.7594 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 0.5218 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 0.1988 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 -0.8043 -2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 -2.1299 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 -2.6383 -2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 -1.8746 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 -6.5254 -3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 -4.3734 -4.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 -0.2752 3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -1.9274 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -0.2421 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 0.3077 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 -2.3974 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 -2.1979 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 -2.1644 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 -0.9031 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 -0.6637 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 0.6688 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9467 -0.7373 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3345 0.8911 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2710 1.5410 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4643 1.6127 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0308 1.1026 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3766 -0.2152 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7753 -0.6590 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8430 -0.8779 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1028 1.3186 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9167 -0.6045 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6268 0.9472 3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8856 2.5663 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1931 0.2556 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0971 -0.7174 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1337 1.1778 3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2995 2.1044 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5955 -0.5788 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3543 1.0846 2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0612 -0.2460 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8224 1.4046 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9434 -0.0162 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0546 -1.3680 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6113 0.0826 -0.3337 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 24 27 1 0 21 28 1 0 28 29 1 0 29 30 2 0 29 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 38 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 43 37 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 20 86 1 0 20 87 1 0 21 88 1 1 22 89 1 0 22 90 1 0 26 91 1 0 27 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 1 38106 1 1 39107 1 0 40108 1 0 40109 1 0 43110 1 1 44111 1 0 45112 1 0 46113 1 1 47114 1 0 48115 1 0 48116 1 0 49117 1 0 49118 1 0 50119 1 0 50120 1 0 51121 1 0 51122 1 0 52123 1 0 52124 1 0 52125 1 0 M END