HMDB0008034 RDKit 3D PC(18:0/16:0) 136135 0 0 0 0 0 0 0 0999 V2000 -3.1996 1.7450 3.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 2.8743 3.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 2.8181 5.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 2.8717 6.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 1.9576 7.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 1.9173 6.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 3.2798 7.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 3.1333 6.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 4.3679 7.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 5.6012 6.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 5.7728 5.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 4.9919 4.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 5.3710 2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 4.6256 1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 4.7775 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 4.2816 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 4.8043 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 4.1731 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 4.5580 -0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 3.1373 -1.7773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 2.4298 -2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 1.3696 -3.3004 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6399 0.2695 -3.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 -0.1909 -3.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 -1.4318 -3.7205 P 0 0 0 0 0 5 0 0 0 0 0 0 6.0062 -1.1443 -3.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3169 -1.5417 -5.3922 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1802 -2.9372 -3.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 -3.7475 -3.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -5.1175 -2.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -5.8665 -3.1649 N 0 0 0 0 0 4 0 0 0 0 0 0 3.9821 -5.6571 -4.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -7.2948 -2.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -5.6248 -2.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 1.9398 -4.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 2.0867 -3.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 1.7170 -2.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 2.6927 -4.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 2.6038 -6.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 1.1503 -6.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 0.3808 -6.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 -1.0271 -6.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -1.9344 -6.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 -2.2853 -4.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 -1.2487 -3.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -1.7533 -2.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -2.7679 -1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 -3.2245 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 -4.2154 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 -3.6631 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -4.7684 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 -4.3085 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 1.3389 2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 2.0074 3.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 0.8754 4.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6805 3.0897 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 3.8111 3.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7958 1.9060 4.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8394 3.6764 4.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6817 2.9199 7.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 3.9638 6.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 0.8798 6.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 2.0644 8.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9312 1.2764 7.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 1.4812 5.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 3.4883 8.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 4.0059 6.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 2.2760 7.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 2.7662 5.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 4.5194 8.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 4.1441 7.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 5.8298 6.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 6.4698 7.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 6.8800 4.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 5.5130 4.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 5.4230 4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 3.9265 4.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 5.2912 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 6.4684 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 4.9611 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 3.5220 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 5.8488 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 4.2489 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 3.1397 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 4.5082 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 5.8625 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 4.3145 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 1.8662 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 3.0792 -3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3441 0.9541 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 0.6048 -4.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 -0.5687 -4.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 -3.8131 -4.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 -3.2892 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7669 -4.9725 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 -5.6937 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -6.5710 -5.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9934 -5.5507 -5.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 -4.8143 -4.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 -7.4828 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -7.8780 -3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -7.6956 -3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 -4.5708 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 -6.2989 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 -5.8269 -3.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 2.2151 -4.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 3.7630 -4.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 3.0935 -6.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 3.0473 -6.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 1.1620 -7.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 0.6385 -5.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 0.8331 -7.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 0.5201 -5.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -0.9950 -7.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 -1.5313 -7.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 -1.5664 -6.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 -2.9077 -6.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 -2.8233 -4.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 -3.1391 -4.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 -0.7748 -3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 -0.4250 -3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -2.2088 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 -0.8895 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 -2.3069 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -3.6548 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 -3.7003 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 -2.3294 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 -5.0897 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -4.6507 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -2.7564 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 -3.4381 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 -4.9813 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 -5.6757 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -4.8714 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 -4.5899 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 -3.2061 1.7096 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 1 0 18 19 2 0 18 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 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 22 35 1 0 35 36 1 0 36 37 2 0 36 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 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 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 17 86 1 0 17 87 1 0 21 88 1 0 21 89 1 0 22 90 1 1 23 91 1 0 23 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 32 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 34105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 49128 1 0 49129 1 0 50130 1 0 50131 1 0 51132 1 0 51133 1 0 52134 1 0 52135 1 0 52136 1 0 M CHG 2 27 -1 31 1 M END