HMDB0265489 RDKit 3D PA(21:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 136135 0 0 0 0 0 0 0 0999 V2000 -6.9855 5.9506 -5.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0392 5.8059 -4.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6482 5.3871 -3.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3289 4.0122 -3.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2762 2.9656 -3.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9000 1.6601 -3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 0.6582 -2.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3573 0.7208 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9140 0.3470 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4401 -0.6606 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 -1.4760 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 -2.8786 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1209 -3.8770 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 -3.7505 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7541 -4.4266 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 -5.7655 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -3.9247 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -4.0619 -0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 -2.5724 1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 -2.0882 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -2.9783 2.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 -2.3543 2.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 -1.0843 2.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 -3.0116 3.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -2.2373 3.4664 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1432 -2.5071 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -2.1486 1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -2.1552 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4699 -2.5240 -0.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 -1.7419 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4705 -1.7262 -2.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -0.7268 -2.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 -0.7858 -4.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 -0.4119 -5.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 1.0164 -4.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 1.4219 -5.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 0.7936 -5.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 0.8917 -4.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 0.3148 -2.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 0.5099 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 1.9349 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.9352 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 3.3156 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 3.5310 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 3.3326 2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 2.0225 3.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 2.1236 4.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 0.8321 5.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -0.3086 5.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 -2.7285 4.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2882 -1.9449 4.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1819 -2.5691 6.0736 P 0 0 0 0 0 5 0 0 0 0 0 0 9.5950 -2.8606 5.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2143 -1.4974 7.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 -3.9881 6.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0563 4.9511 -6.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5496 6.6887 -6.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9883 6.2873 -5.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1702 5.1518 -4.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5671 6.8101 -4.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8209 5.2612 -2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4034 6.1011 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7200 3.8295 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1866 4.0362 -3.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0580 3.2349 -4.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4269 3.1559 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7564 1.5316 -4.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0107 -0.2992 -3.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9486 1.7402 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 0.0643 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7462 0.9809 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8669 -0.9172 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7594 -1.0838 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 -1.4285 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 -3.1369 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 -4.8826 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -4.3890 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 -2.7635 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 -4.0059 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 -6.2486 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 -4.6234 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 -4.7595 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -2.5867 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9194 -1.7982 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 -1.9798 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.0241 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 -3.0543 3.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -3.9745 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 -1.1797 3.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 -3.5670 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0141 -1.8543 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 -0.7145 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 -2.4592 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 -1.4693 -3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 -2.7730 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 -1.0308 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 0.2680 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -1.8391 -4.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5138 -0.1592 -4.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 -1.1661 -5.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -0.4876 -6.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 1.3101 -3.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 1.6203 -5.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 2.5512 -5.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 1.3499 -6.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -0.3010 -5.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 1.2823 -6.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 0.4738 -4.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 2.0016 -3.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 0.5885 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -0.8160 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 0.0115 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 -0.1007 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 2.4989 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 2.3562 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 1.3288 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 1.3782 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 3.9116 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 3.8542 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 2.8102 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1018 4.5669 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 4.1600 3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 3.5567 3.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 1.1511 3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 1.8272 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 2.9106 4.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 2.4274 5.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 0.6155 4.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 0.8781 6.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 -0.5732 4.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 -0.0631 5.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 -1.2148 5.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4901 -3.7974 4.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6265 -2.7495 5.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5811 -0.7355 7.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7329 -4.1738 7.5051 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 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 2 0 28 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 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 25 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 52 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 16 80 1 0 17 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 25 89 1 1 26 90 1 0 26 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 54135 1 0 55136 1 0 M END