HMDB0115385 RDKit 3D PA(22:5(7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)) 121120 0 0 0 0 0 0 0 0999 V2000 -14.5466 2.0948 -3.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3146 1.2281 -4.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2672 1.4578 -3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8488 0.5198 -2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3826 -0.8582 -2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2897 -1.7796 -2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9373 -2.7397 -1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5678 -3.0474 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5894 -2.9999 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6788 -2.1796 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7273 -1.2369 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3979 0.1788 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2477 0.7328 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9385 0.1227 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1428 0.3966 2.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0410 1.0888 2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4145 1.6854 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9847 1.1117 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2242 1.3832 2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 0.9928 2.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 -0.4464 2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 -0.6694 2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -1.6605 1.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 0.2207 3.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 0.3011 3.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 0.3987 2.1588 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7498 1.6225 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 1.5425 0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 2.9494 -0.2665 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.4015 2.5889 -1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 3.8056 -0.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 3.9367 0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -0.7356 1.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -1.5611 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0614 -1.1940 2.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -2.7269 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2535 -2.7025 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6225 -2.1571 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8068 -0.6933 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2334 -0.2918 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2407 -0.7304 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6508 -0.2175 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9767 -0.7494 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9908 -1.5068 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9917 -1.9590 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2999 -1.5056 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1173 -0.7169 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8527 -0.1094 -1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8878 1.3710 -1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7617 2.0456 -2.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7525 1.4643 -3.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1317 1.9003 -2.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7383 2.3124 -2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4956 3.0546 -4.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3926 1.5054 -4.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5543 0.2112 -4.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8524 1.6478 -5.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8013 2.4766 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0578 0.6997 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1754 -1.0313 -3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7969 -0.9956 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7258 -1.6608 -3.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0893 -3.4156 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7988 -4.1920 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5612 -2.6594 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7225 -3.6955 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9052 -2.2496 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5871 -1.3149 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3047 -1.4437 2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2829 0.9059 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2216 1.8645 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4625 0.7567 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8281 -0.8659 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5569 -0.0311 3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5736 1.2320 3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9007 1.6951 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1738 2.7779 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 1.5962 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 0.0185 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 2.4535 2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7350 0.7761 3.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 1.6889 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 1.1781 3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 -0.7534 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 -1.0543 3.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -0.5802 3.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 1.2198 3.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 0.5102 2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 1.6476 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 2.5538 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 3.8247 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 4.3858 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 -3.2029 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -3.5744 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6611 -2.2133 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 -3.7695 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1137 -2.6482 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1927 -2.5066 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 -0.1520 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 -0.2016 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 -0.6605 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3175 0.8390 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0161 -0.3458 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2746 -1.8405 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5834 0.9084 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2924 -0.4896 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2816 -0.4356 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1442 -1.8588 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7918 -1.6948 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9876 -3.1196 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5969 -1.9012 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0956 -0.4503 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5786 -0.5649 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8481 -0.3963 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1626 1.8893 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7574 3.1459 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8207 0.4009 -3.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6572 1.8777 -4.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9392 1.2819 -3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2834 2.9785 -2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1419 1.6891 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 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 2 0 44 45 1 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 1 0 49 50 2 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 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 25 86 1 0 25 87 1 0 26 88 1 1 27 89 1 0 27 90 1 0 31 91 1 0 32 92 1 0 36 93 1 0 36 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 44108 1 0 45109 1 0 45110 1 0 46111 1 0 47112 1 0 48113 1 0 48114 1 0 49115 1 0 50116 1 0 51117 1 0 51118 1 0 52119 1 0 52120 1 0 52121 1 0 M END