HMDB0112286 RDKit 3D PS(16:0/20:1(11Z)) 134133 0 0 0 0 0 0 0 0999 V2000 16.3097 2.0395 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2489 3.1214 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9431 3.7961 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7723 3.0215 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3614 1.8511 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0987 1.1969 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2699 0.6967 -2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9420 0.0717 -2.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8509 1.0508 -2.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7683 0.9892 -2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -0.1748 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5146 0.2705 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4221 1.1916 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 0.5462 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 1.6064 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 1.3837 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 0.3294 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 -1.0793 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 -1.3734 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -1.0632 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 -0.0397 -0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 -1.9891 0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 -1.7666 1.1623 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9890 -1.6495 2.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 -1.4085 2.9351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 -0.2900 2.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 0.6079 1.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 -0.1486 2.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 1.1533 2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3742 1.4071 2.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2536 0.3267 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7354 0.6697 2.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6213 -0.3959 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0724 -0.2521 1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8502 0.7933 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5493 2.2115 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5282 3.1547 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4771 2.9364 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4237 3.9304 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4921 3.9239 -2.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9113 2.6854 -3.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0416 1.4890 -3.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6524 -2.9923 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 -4.0948 1.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 -5.4960 1.3122 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4580 -5.2750 1.8104 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 -6.6182 2.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 -6.2109 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 -5.4314 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -6.3521 -2.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4418 -7.0886 -2.3698 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 -7.2327 -2.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 -6.6817 -2.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 -8.6222 -2.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4631 2.0958 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4129 1.0546 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2822 2.1482 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5871 2.7114 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0603 3.8721 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6434 4.3057 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1192 4.7110 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8985 3.7648 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8616 2.7784 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1314 2.0836 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1723 1.0769 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2601 1.8986 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9038 0.3026 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0077 -0.1335 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6129 1.4169 -3.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7984 -0.8908 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1070 -0.1366 -3.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9538 1.9186 -3.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9944 1.7891 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2318 -1.0181 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5362 -0.5610 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4906 0.6930 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3823 -0.6520 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4401 2.1496 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 1.4423 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0716 -0.3185 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8651 0.1852 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2972 2.5665 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 1.9357 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 1.1579 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 2.3841 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 0.5448 2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 0.4905 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 -1.4708 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -1.7069 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 -0.7126 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 -2.4596 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 -0.8843 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 -0.9064 3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 -2.6462 3.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 -0.1678 3.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 -0.9748 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 2.0101 2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7904 1.1525 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5926 1.4342 3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7272 2.3991 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1378 0.2720 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0146 -0.6638 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9372 1.6978 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7901 0.6714 3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3012 -0.6671 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3389 -1.3554 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2968 -0.2720 2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5741 -1.2492 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9914 0.5667 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9338 0.6504 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5658 2.5374 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5568 2.4807 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5471 3.0885 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1536 4.1840 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7563 1.8971 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4638 3.1212 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4187 3.9126 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0129 4.9503 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1422 4.7620 -3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4625 4.2561 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0086 2.9431 -4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9274 2.3958 -3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4557 0.6484 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9789 1.7542 -3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9324 1.0515 -4.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 -3.0456 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 -2.7996 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 -6.0915 3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 -4.7198 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -4.9481 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 -5.7193 -3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 -8.0837 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 -6.7476 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -9.0382 -1.6302 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 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 23 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 2 0 52 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 3 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 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 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 23 92 1 6 24 93 1 0 24 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 0 38116 1 0 39117 1 0 39118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 47128 1 0 49129 1 0 49130 1 0 50131 1 6 51132 1 0 51133 1 0 54134 1 0 M END