HMDB0115760 RDKit 3D PA(a-25:0/a-17:0) 143142 0 0 0 0 0 0 0 0999 V2000 15.8719 0.3479 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6665 -0.2780 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4090 0.2400 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6862 1.7227 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1106 -0.1221 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8861 0.3286 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6905 -0.1248 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3699 0.2974 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1734 -0.2655 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9115 0.0617 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6130 -0.4967 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9894 -0.6175 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5002 -1.7047 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8656 -1.7869 2.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5665 -2.2748 3.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 -1.8266 2.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -2.4324 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 -1.9244 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -0.4602 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.0320 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 1.4246 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 2.1045 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 1.7778 -2.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 0.4408 -3.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 0.0205 -2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -1.0996 -2.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 0.7835 -1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 0.4474 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4409 0.3037 -1.3692 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6463 1.5550 -2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7133 1.4177 -3.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 2.7608 -4.0302 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.4573 2.8372 -4.3305 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 2.6460 -5.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 4.1604 -3.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 0.0114 -0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 -1.1226 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 -2.0088 -1.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4292 -1.2837 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6682 -0.6230 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3892 0.8530 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0847 1.5459 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2302 1.5228 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4090 2.2697 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5484 2.2798 2.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0708 0.9200 2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5912 0.2469 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1304 -1.1409 1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6689 -1.8319 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8241 -1.2548 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1376 -1.1820 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1644 -0.3825 1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1788 -0.5600 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3014 -1.4141 -1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5899 0.6934 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3691 1.2691 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1869 -0.3414 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7534 -0.1439 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4644 -1.3843 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2288 -0.2325 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8718 2.2831 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6770 1.9694 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6623 1.9918 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0623 0.3739 2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0311 -1.2145 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8636 1.4076 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7800 -0.1672 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6956 0.3636 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6491 -1.2269 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5818 0.1428 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4209 1.4542 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0253 -0.0080 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2432 -1.3892 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0617 0.0602 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7633 1.2292 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8359 0.0728 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5993 -1.5681 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 -0.4839 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 0.3520 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5848 -1.7698 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2541 -2.6720 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6463 -2.2927 3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9392 -0.7144 3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4010 -2.2222 4.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6258 -3.4431 3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 -1.9789 3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.6990 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9430 -2.5141 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 -3.5492 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -2.1481 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -2.4390 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 0.0843 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -0.1081 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -0.2091 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 -0.7030 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 1.9674 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 1.5791 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 2.1346 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 3.2341 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 2.5046 -2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 2.0979 -3.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 0.4763 -4.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.3171 -3.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 -0.4916 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 1.2339 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 -0.5592 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 2.4148 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 1.7599 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 2.1564 -6.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7350 4.9720 -3.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 -0.9369 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6458 -2.3816 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7701 -1.0526 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5670 -0.8491 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2649 1.3018 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 0.9800 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7830 2.5957 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 1.0935 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9004 2.0139 2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5649 0.5025 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0641 3.3213 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7363 1.8634 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3937 2.8548 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2560 2.7785 3.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3344 0.3087 3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9436 1.0373 3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3417 0.8460 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6842 0.1115 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2563 -1.7740 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8087 -1.0982 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8753 -2.9011 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8292 -1.9056 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5007 -0.2346 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9555 -1.8566 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5741 -2.2074 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1132 -0.9879 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4296 0.4279 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1760 0.1250 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1398 -0.5828 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8905 0.4836 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4586 -1.1698 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2404 -1.1914 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2702 -2.4817 -1.5606 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 3 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 1 0 18 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 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 2 0 32 34 1 0 32 35 1 0 29 36 1 0 36 37 1 0 37 38 2 0 37 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 51 53 1 0 53 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 4 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 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 20 94 1 0 20 95 1 0 21 96 1 0 21 97 1 0 22 98 1 0 22 99 1 0 23100 1 0 23101 1 0 24102 1 0 24103 1 0 28104 1 0 28105 1 0 29106 1 6 30107 1 0 30108 1 0 34109 1 0 35110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 52136 1 0 52137 1 0 52138 1 0 53139 1 0 53140 1 0 54141 1 0 54142 1 0 54143 1 0 M END