HMDB0115908 RDKit 3D PA(i-22:0/i-12:0) 119118 0 0 0 0 0 0 0 0999 V2000 -15.3588 -1.1129 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1085 -0.2041 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6141 -0.4051 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8273 1.2398 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4488 1.6753 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3326 1.1389 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9697 1.7722 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6528 1.4829 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3755 1.9829 2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0734 1.4624 1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7700 1.5547 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3303 1.1062 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0702 -0.3103 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6565 -0.6477 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 0.1898 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 -0.2706 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 0.4990 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 0.0671 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7014 0.2842 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 -0.1050 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 0.6600 -1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 0.2604 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 0.7647 -3.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 -0.6236 -1.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 -0.8980 -2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 -1.8488 -1.9088 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5072 -3.2482 -1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4906 -4.2018 -1.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8952 -5.7580 -1.5815 P 0 0 0 0 0 5 0 0 0 0 0 0 4.3858 -5.7464 -1.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5756 -6.7151 -2.8273 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1710 -6.5661 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 -1.4778 -0.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0674 -1.2523 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7228 -1.4072 -1.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7637 -0.8642 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2769 -0.7619 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9135 -2.0395 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3794 -1.9531 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3030 -1.5967 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2527 -0.2951 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4108 0.8916 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3507 2.1969 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5189 3.3485 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4615 4.6608 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4848 3.2929 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1213 -1.8933 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9464 -0.5836 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5929 -1.7375 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9727 -0.5660 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1088 0.4929 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7797 -0.4610 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9360 -1.3239 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5705 1.8430 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1070 1.5996 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3998 2.8117 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2222 1.3798 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5071 1.3187 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1874 0.0302 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2761 1.5420 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2328 2.8931 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4585 2.0145 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8004 0.3790 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4206 3.1231 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4715 1.9012 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2691 2.0645 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9749 0.3895 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9709 2.5205 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4048 0.7681 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6502 1.7952 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 1.2109 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2553 -0.4882 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7367 -1.0022 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4737 -1.7377 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5950 -0.5784 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 1.2649 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6659 -0.0174 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 -1.3577 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 -0.2718 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 1.5856 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 0.2629 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 0.7296 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 -0.9808 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 1.3746 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 -0.2423 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.1846 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 0.0453 -3.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 1.7305 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 0.6072 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 -1.3377 -3.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6082 0.0430 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -1.9144 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 -3.4764 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 -3.2622 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8841 -6.1166 -3.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6280 -6.0242 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4128 0.1249 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5336 -1.6138 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6168 -0.4031 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4608 0.0572 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4004 -2.5878 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7900 -2.7969 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6099 -1.2309 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7509 -2.9303 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3697 -1.7608 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1829 -2.3845 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5137 -0.1907 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2613 -0.2623 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6813 0.8767 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4107 0.8330 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1930 2.2813 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4096 2.3236 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5119 3.2484 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7169 5.3063 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2221 4.5364 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4329 5.1982 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8626 2.7970 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2230 4.3417 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.8511 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 26 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 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 44 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 25 90 1 0 25 91 1 0 26 92 1 6 27 93 1 0 27 94 1 0 31 95 1 0 32 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 45114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 46119 1 0 M END