HMDB0115462 RDKit 3D PA(24:1(15Z)/18:1(9Z)) 139138 0 0 0 0 0 0 0 0999 V2000 16.6612 -0.5730 2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8048 0.2641 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8166 -0.6463 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8880 0.0898 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6394 0.7344 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9597 1.4467 -2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0947 2.5974 -2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7758 2.4868 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8780 1.5749 -2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3002 0.5075 -1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4363 0.0157 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9890 -0.0128 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1381 -0.5390 1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9635 -0.6108 2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 -1.4454 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 -1.1510 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 0.2426 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 0.3504 1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 1.6454 1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 2.2308 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 1.5346 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 0.2492 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 -0.2759 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 -0.5203 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -1.6652 0.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 0.4356 0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 0.4415 1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 -0.3002 1.5068 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1203 -1.7826 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 -2.3885 1.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 -4.0572 1.5623 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.7082 -4.5707 1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 -4.5868 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 -4.7305 3.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 0.1956 0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2121 0.7862 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 0.8723 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9606 1.3077 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2139 0.2256 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0109 -0.9081 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3541 -0.4372 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1892 -1.5154 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5883 -2.6375 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4383 -2.3774 -2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9416 -1.4743 -3.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5844 -0.3803 -3.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8579 0.0986 -2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5963 1.4745 -2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8241 2.0991 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3437 1.2237 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5690 1.9055 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1499 1.0896 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1274 0.9176 2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7290 0.0983 3.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9068 0.0147 3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0458 -1.4324 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5768 -0.9407 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4314 0.8187 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2744 0.9938 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3324 -1.4786 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1484 -1.1163 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2024 -0.6736 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3135 0.8209 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2996 1.5328 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3698 0.0178 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7854 1.7938 -3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4391 0.6560 -3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8749 3.0921 -3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7202 3.4106 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 3.5033 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8900 2.2933 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7162 1.8845 -3.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6654 -0.0515 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8286 -1.0170 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0299 0.6139 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4623 -0.6359 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5922 1.0157 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5959 -1.5894 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9324 0.0826 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6486 0.4679 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3655 -1.0062 3.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1306 -1.5290 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1818 -2.5390 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 -1.9042 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5148 -1.3414 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 1.0035 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 0.4522 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1666 0.2420 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 -0.5669 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 1.5526 2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 2.3764 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 2.6317 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 3.2176 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 2.2420 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 1.4704 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 0.3662 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -0.5828 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 -1.1891 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 0.4606 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 1.5306 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 0.0426 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 -0.0154 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 -2.1519 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 -2.1702 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 -4.6624 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -5.3036 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8856 1.8380 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3452 2.1144 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2059 -0.1955 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6361 0.5854 -2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4158 -1.2587 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0652 -1.7805 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8066 0.2274 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1155 0.2571 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6094 -1.9530 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0766 -1.0586 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6966 -3.2846 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1949 -3.3420 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5031 -3.4047 -2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5255 -2.2386 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9928 -1.6704 -3.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1496 0.2670 -4.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2996 -0.4963 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5655 0.1896 -3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8488 1.4195 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1233 2.1535 -2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4997 3.0956 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5608 2.2218 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6902 0.2329 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5300 1.0816 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1854 2.8580 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2836 2.2056 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0041 1.6638 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4928 0.0930 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8280 1.8981 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2337 0.3595 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3614 -0.6751 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3464 0.7634 4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9411 -0.4257 3.9785 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 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 31 34 1 0 28 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 2 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 52 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 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 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 22 96 1 0 22 97 1 0 23 98 1 0 23 99 1 0 27100 1 0 27101 1 0 28102 1 1 29103 1 0 29104 1 0 33105 1 0 34106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 46122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 49127 1 0 49128 1 0 50129 1 0 50130 1 0 51131 1 0 51132 1 0 52133 1 0 52134 1 0 53135 1 0 53136 1 0 54137 1 0 54138 1 0 54139 1 0 M END